2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine

C12H16ClNO — CID 81373833

IUPAC2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Cl)CN[C@H](C)c1cccc(OC)c1
InChIInChI=1S/C12H16ClNO/c1-9(13)8-14-10(2)11-5-4-6-12(7-11)15-3/h4-7,10,14H,1,8H2,2-3H3/t10-/m1/s1
InChIKeyQLWMLFKVFCQSSR-SNVBAGLBSA-N
MW225.72 g/mol
LogP3.10
Rot. Bonds5

About 2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine

2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine (PubChem CID 81373833) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine
PubChem CID81373833
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Cl)CN[C@H](C)c1cccc(OC)c1
InChIInChI=1S/C12H16ClNO/c1-9(13)8-14-10(2)11-5-4-6-12(7-11)15-3/h4-7,10,14H,1,8H2,2-3H3/t10-/m1/s1
InChIKeyQLWMLFKVFCQSSR-SNVBAGLBSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(1R)-1-(3-chlorophenyl)ethyl]prop-2-en-1-amine
CID 81372498
2-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]prop-2-en-1-amine
CID 81365572
N-[(1R)-1-(3-bromophenyl)ethyl]-2-chloroprop-2-en-1-amine
CID 81382108
2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol
CID 104583240
2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N-(2-methylpropyl)acetamide
CID 81373699
N-butan-2-yl-2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetamide
CID 81373552
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-1-ol
CID 104881509
1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-2-ol
CID 81373628
2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N-phenylacetamide
CID 81354995
(E)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-phenylprop-2-en-1-amine
CID 66895858
(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354628
N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 81372969

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine (CID 81373833) is 2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine is C=C(Cl)CN[C@H](C)c1cccc(OC)c1.
What is the InChIKey of 2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine?
The InChIKey is QLWMLFKVFCQSSR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-9(13)8-14-10(2)11-5-4-6-12(7-11)15-3/h4-7,10,14H,1,8H2,2-3H3/t10-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine?
2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine has a molecular weight of 225.72 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 81373833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).